def one(file): print "Each atom nearest neighbors - density {:.2f} g/cm^3:".format(methods.density(file)) neighbors_call = methods.getNeighbors(file) for key, value in neighbors_call.items(): print "{}\t{}".format(key, value)
def five(file): print "Ring distribution in % (total quantity in brackets) - density {:.2f} g/cm^3:".format(methods.density(file)) rings = methods.rings(file) for key, value in rings[0].items(): print "{}-membered: {:.2f}% ({})".format(key, 100 * float(value) / rings[1], value)
def three(file): print "Bond lengths - density {:.2f} g/cm^3:".format(methods.density(file)) bonds = methods.bondLength(file) print "Si-O: {:.2f}\nO-O: {:.2f}\nSi-Si: {:.2f}".format(*bonds)
def four(file): print "Angles - density {:.2f} g/cm^3:".format(methods.density(file)) angle = methods.angles(file) print "O-Si-O: {:.2f}\nSi-O-Si: {:.2f}".format(*angle)
def two(file): print "Coordination numbers - density {:.2f} g/cm^3:".format(methods.density(file)) coord_number_Si = methods.coordNumber_Si(file) for key, value in coord_number_Si[0].items(): print "{}-fold: {}%".format(key, 100 * float(value) / coord_number_Si[1])